[(2R,3R)-2-methyl-4-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] 4-fluoro-2-(trifluoromethyl)benzoate

C23H17F4NO4 — CID 72713066

IUPAC[(2R,3R)-2-methyl-4-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] 4-fluoro-2-(trifluoromethyl)benzoate
SMILESC[C@@H]1[C@@H](OC(=O)c2ccc(F)cc2C(F)(F)F)C(=O)C=CN1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C23H17F4NO4/c1-14-21(32-22(31)17-9-8-16(24)13-18(17)23(25,26)27)19(29)11-12-28(14)20(30)10-7-15-5-3-2-4-6-15/h2-14,21H,1H3/b10-7+/t14-,21-/m1/s1
InChIKeySEODMHWYGQAFQW-VCQCUKKJSA-N
MW447.38 g/mol
LogP4.40
Rot. Bonds4

About [(2R,3R)-2-methyl-4-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] 4-fluoro-2-(trifluoromethyl)benzoate

[(2R,3R)-2-methyl-4-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] 4-fluoro-2-(trifluoromethyl)benzoate (PubChem CID 72713066) has the molecular formula C23H17F4NO4 and a molecular weight of 447.38 g/mol. Its IUPAC name is [(2R,3R)-2-methyl-4-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] 4-fluoro-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(2R,3R)-2-methyl-4-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] 4-fluoro-2-(trifluoromethyl)benzoate
PubChem CID72713066
Molecular FormulaC23H17F4NO4
Molecular Weight447.38 g/mol
Exact Mass447.11
IUPAC Name[(2R,3R)-2-methyl-4-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] 4-fluoro-2-(trifluoromethyl)benzoate
SMILESC[C@@H]1[C@@H](OC(=O)c2ccc(F)cc2C(F)(F)F)C(=O)C=CN1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C23H17F4NO4/c1-14-21(32-22(31)17-9-8-16(24)13-18(17)23(25,26)27)19(29)11-12-28(14)20(30)10-7-15-5-3-2-4-6-15/h2-14,21H,1H3/b10-7+/t14-,21-/m1/s1
InChIKeySEODMHWYGQAFQW-VCQCUKKJSA-N
XLogP4.40
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.38
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-methyl-4-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] 4-fluoro-2-(trifluoromethyl)benzoate?
The IUPAC name of [(2R,3R)-2-methyl-4-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] 4-fluoro-2-(trifluoromethyl)benzoate (CID 72713066) is [(2R,3R)-2-methyl-4-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] 4-fluoro-2-(trifluoromethyl)benzoate.
What is the SMILES notation for [(2R,3R)-2-methyl-4-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] 4-fluoro-2-(trifluoromethyl)benzoate?
The canonical SMILES for [(2R,3R)-2-methyl-4-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] 4-fluoro-2-(trifluoromethyl)benzoate is C[C@@H]1[C@@H](OC(=O)c2ccc(F)cc2C(F)(F)F)C(=O)C=CN1C(=O)/C=C/c1ccccc1.
What is the InChIKey of [(2R,3R)-2-methyl-4-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] 4-fluoro-2-(trifluoromethyl)benzoate?
The InChIKey is SEODMHWYGQAFQW-VCQCUKKJSA-N. The full InChI is InChI=1S/C23H17F4NO4/c1-14-21(32-22(31)17-9-8-16(24)13-18(17)23(25,26)27)19(29)11-12-28(14)20(30)10-7-15-5-3-2-4-6-15/h2-14,21H,1H3/b10-7+/t14-,21-/m1/s1.
What are the key properties of [(2R,3R)-2-methyl-4-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] 4-fluoro-2-(trifluoromethyl)benzoate?
[(2R,3R)-2-methyl-4-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] 4-fluoro-2-(trifluoromethyl)benzoate has a molecular weight of 447.38 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-methyl-4-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] 4-fluoro-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 72713066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).